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EC number: 500-240-0 | CAS number: 68958-77-0
- Life Cycle description
- Uses advised against
- Endpoint summary
- Appearance / physical state / colour
- Melting point / freezing point
- Boiling point
- Density
- Particle size distribution (Granulometry)
- Vapour pressure
- Partition coefficient
- Water solubility
- Solubility in organic solvents / fat solubility
- Surface tension
- Flash point
- Auto flammability
- Flammability
- Explosiveness
- Oxidising properties
- Oxidation reduction potential
- Stability in organic solvents and identity of relevant degradation products
- Storage stability and reactivity towards container material
- Stability: thermal, sunlight, metals
- pH
- Dissociation constant
- Viscosity
- Additional physico-chemical information
- Additional physico-chemical properties of nanomaterials
- Nanomaterial agglomeration / aggregation
- Nanomaterial crystalline phase
- Nanomaterial crystallite and grain size
- Nanomaterial aspect ratio / shape
- Nanomaterial specific surface area
- Nanomaterial Zeta potential
- Nanomaterial surface chemistry
- Nanomaterial dustiness
- Nanomaterial porosity
- Nanomaterial pour density
- Nanomaterial photocatalytic activity
- Nanomaterial radical formation potential
- Nanomaterial catalytic activity
- Endpoint summary
- Stability
- Biodegradation
- Bioaccumulation
- Transport and distribution
- Environmental data
- Additional information on environmental fate and behaviour
- Ecotoxicological Summary
- Aquatic toxicity
- Endpoint summary
- Short-term toxicity to fish
- Long-term toxicity to fish
- Short-term toxicity to aquatic invertebrates
- Long-term toxicity to aquatic invertebrates
- Toxicity to aquatic algae and cyanobacteria
- Toxicity to aquatic plants other than algae
- Toxicity to microorganisms
- Endocrine disrupter testing in aquatic vertebrates – in vivo
- Toxicity to other aquatic organisms
- Sediment toxicity
- Terrestrial toxicity
- Biological effects monitoring
- Biotransformation and kinetics
- Additional ecotoxological information
- Toxicological Summary
- Toxicokinetics, metabolism and distribution
- Acute Toxicity
- Irritation / corrosion
- Sensitisation
- Repeated dose toxicity
- Genetic toxicity
- Carcinogenicity
- Toxicity to reproduction
- Specific investigations
- Exposure related observations in humans
- Toxic effects on livestock and pets
- Additional toxicological data
Adsorption / desorption
Administrative data
Link to relevant study record(s)
- Endpoint:
- adsorption / desorption: screening
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- From 25June, 2012 to 26 June, 2012
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- guideline study
- Qualifier:
- according to guideline
- Guideline:
- EU Method C.19 (Estimation of the Adsorption Coefficient (KOC) on Soil and Sewage Sludge Using High Performance Liquid Chromatography (HPLC))
- Version / remarks:
- (2008)
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 121 (Estimation of the Adsorption Coefficient (Koc) on Soil and on Sewage Sludge using High Performance Liquid Chromatography (HPLC))
- Version / remarks:
- (2001)
- Deviations:
- no
- GLP compliance:
- yes
- Type of method:
- HPLC estimation method
- Media:
- soil/sewage sludge
- Radiolabelling:
- no
- Details on study design: HPLC method:
- CALCULATION OF PKA
The following pKa values in the pH range of 1 - 14 were calculated (Perrin calculation method (pKalc 5.0, module in Pallas 3.0, CompuDrug International San Francisco, CA, USA)): pKa acidic: 11.8, 13.4 and 13.7; pKa basic: none.
HPLC METHOD CONDITIONS
Justification for Estimation method at neutral pH: based on the pKa calculations, the mobile phase was not buffered.
Instrument: Alliance Separation Module 2695 (Waters, USA)
Detector: Dual λ Absorbance Detector 2487 (Waters)
Column: Hypersil-BDS-CN, 150 mm x 4.6 mm i.d., dp= 5 µm (Thermo Fisher Scientific, USA)
Column temperature: 35°C ± 1°C
Mobile phase: 55/45 (v/v) methanol/water
Flow: 1 ml/min
Injection volume: 10 µl
UV detection: 210 nm
REFERENCE SUBSTANCES
Log Koc values based on soil adsorption data (OECD 121):
-Acetanilide, > 99.9%, CAS 103-84-4, log Koc 1.26
-Atrazine, 97.5%, CAS 1912-24-9, log Koc 1.81
-Monuron, 99.9%, CAS 150-68-5, log Koc 1.99
-2,5-Dichloroaniline, 99.8%, CAS 95-82-9, log Koc 2.55
-Benzoic acid phenylester, 99.9%, CAS 93-99-2, log Koc 2.87
-Fenthion, 96.2%, CAS 55-38-9, log Koc 3.31
-Phenanthrene, 98.1%, CAS 85-01-8, log Koc 4.09
-4,4’-DDT, 98.2%, CAS 50-29-3, log Koc 5.63
PREPARATION OF SOLUTIONS
Stock solutions of the reference substances at concentrations of approximately 1 g/L in methanol were used. The stock solutions were diluted to obtain an end solution of 55/45 (v/v) methanol/water.
A 1056 mg/L stock solution of the test substance was prepared in methanol. The stock solution was diluted to obtain a final concentration of 15.8 mg/L. End solution: 55/45 (v/v) methanol/water. All solutions containing the test substance were protected from light.
A 5.61 g/L stock solution of the unretained compound formamide (99.8%) in methanol was used. The stock solution was diluted to obtain an end solution of 55/45 (v/v) methanol/water.
PERFORMANCE OF THE STUDY
The reference substance and test substance solutions were injected in duplicate. Blank solutions (55/45 (v/v) methanol/water) were analysed by single injection. The capacity factor (k') of each compound was calculated from its retention time. The log k’ values of the references substances were plotted against the known log Koc values. A linear regression program was used to calculate the calibration curve. Linear regression analysis was performed using the least squares method. The log Koc value for the test substance was calculated by substituting its mean log k’ in the calibration curve: log k’ = 0.286 x log Koc– 1.18 (r = 0.97, n = 16). - Key result
- Type:
- log Koc
- Remarks:
- major constituents with peak area of 81%
- Value:
- ca. 4.34 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Key result
- Type:
- log Koc
- Remarks:
- minor constituents with peak area ranging from 0.22 to 4.9%
- Value:
- <= 5.66 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Key result
- Type:
- log Koc
- Remarks:
- all constituents
- Value:
- ca. -0.49 - <= 5.66 dimensionless
- pH:
- 7
- Temp.:
- 35 °C
- Details on results (HPLC method):
- In the HPLC chromatogram of the test solution, one major peak and several small test substance peaks were observed.
- Conclusions:
- Using the HPLC method, the log Koc for the major constituent present at ca. 81% peak area was 4.3, while those for the remaining minor components ranged from <1.3 to 5.7. Following a conservative approach, the highest log Koc of 5.66 has been taken forward as the key value for hazard/risk assessment.
- Executive summary:
A study was conducted to determine the log Koc of the test substance at neutral pH using the HPLC method, according to OECD Guideline 121 and EC Method C.9, in compliance with GLP.The mobile phase was 55/45 (v/v) methanol/water. The column temperature was 35°C.In the HPLC chromatogram of the test solution, one major peak (81% peak area) and nine small peaks (0.2- 5% peak area) were observed. The log Koc values for the major component (peak area: 81%) was 4.3 (Koc: 2.2 x 104). The log Koc values for the 9 minor components (peak areas: 0.22 to 4.9%) ranged from <1.26 to 5.66 (i.e., equivalent to Koc values ranging from <1.3 to 4.6 x 105) (Lammers, 2012). Following a conservative approach, the highest log Koc of 5.66 has been taken forward as the key value for the risk assessment.
Reference
Table: Koc of the test substance
Substance |
tr,1 |
tr,2 |
mean tr |
log Koc |
Koc |
Area |
|
|
|
|
|
|
|
Formamide (t0) |
1.976 |
1.976 |
1.976 |
|
|
|
|
|
|
|
|
|
|
Acetanilide |
2.216 |
2.217 |
|
1.26 |
|
|
Atrazine |
2.388 |
2.389 |
|
1.81 |
|
|
Monuron |
2.451 |
2.451 |
|
1.99 |
|
|
2,5-Dichloroaniline |
2.708 |
2.709 |
|
2.55 |
|
|
Benzoic acid phenylester |
2.957 |
2.957 |
|
2.87 |
|
|
Fenthion |
3.727 |
3.727 |
|
3.31 |
|
|
Phenanthrene |
3.816 |
3.815 |
|
4.09 |
|
|
4,4’-DDT |
6.388 |
6.387 |
|
5.63 |
|
|
|
|
|
|
|
|
|
Component 1 |
1.309 |
1.318 |
1.314 |
< 1.26 |
<1.8E1 |
1.2 |
Component 2 |
1.514 |
1.535 |
1.525 |
< 1.26 |
<1.8E1 |
0.22 |
Component 31 |
2.071 |
2.072 |
2.072 |
-0.49 |
3.2E-1 |
4.9 |
Component 4 |
2.985 |
2.986 |
2.986 |
3.09 |
1.2E3 |
4.7 |
Component 5 |
3.407 |
3.403 |
3.405 |
3.62 |
4.2E3 |
1.1 |
Component 6 |
3.704 |
3.690 |
3.697 |
3.90 |
8.0E3 |
1.2 |
Major component 7 |
4.281 |
4.279 |
4.280 |
4.34 |
2.2E4 |
81 |
Component 8 |
5.336 |
5.334 |
5.335 |
4.92 |
8.3E4 |
3.0 |
Component 9 |
6.125 |
6.139 |
6.132 |
5.24 |
1.7E5 |
0.65 |
Component 101 |
7.472 |
7.431 |
7.452 |
5.66 |
4.6E5 |
1.6 |
1Obtained by extrapolation of the calibration curve.
Description of key information
Using the HPLC method, the log Koc for the major constituent present at ca. 81% peak area was 4.3, while those for the remaining minor components ranged from <1.3 to 5.7. Following a conservative approach, the highest log Koc of 5.66 (or Koc value of 4.6 x 105) has been taken forward as the key value for hazard/risk assessment.
Key value for chemical safety assessment
- Koc at 20 °C:
- 460 000
Additional information
A study was conducted to determine the log Koc of the test substance at neutral pH using the HPLC method, according to OECD Guideline 121 and EC Method C.9, in compliance with GLP.The mobile phase was 55/45 (v/v) methanol/water. The column temperature was 35°C.In the HPLC chromatogram of the test solution, one major peak (81% peak area) and nine small peaks (0.2- 5% peak area) were observed. The log Koc values for the major component (peak area: 81%) was 4.3 (Koc: 2.2 x 104). The log Koc values for the 9 minor components (peak areas: 0.22 to 4.9%) ranged from <1.26 to 5.66 (i.e., equivalent to Koc values ranging from <1.3 to 4.6 x 105) (Lammers, 2012). Following a conservative approach, the highest log Koc of 5.66 has been taken forward as the key value for the risk assessment.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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